N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

C17H25F3N2O3S2 — CID 132667893

IUPACN-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCC(C(=O)NCCSC(C)(C)C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C17H25F3N2O3S2/c1-12(15(23)21-9-10-26-16(2,3)4)22(27(5,24)25)14-8-6-7-13(11-14)17(18,19)20/h6-8,11-12H,9-10H2,1-5H3,(H,21,23)
InChIKeyLMUDWFOANBFQMX-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.51
Rot. Bonds7

About N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (PubChem CID 132667893) has the molecular formula C17H25F3N2O3S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
PubChem CID132667893
Molecular FormulaC17H25F3N2O3S2
Molecular Weight426.53 g/mol
Exact Mass426.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCC(C(=O)NCCSC(C)(C)C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C17H25F3N2O3S2/c1-12(15(23)21-9-10-26-16(2,3)4)22(27(5,24)25)14-8-6-7-13(11-14)17(18,19)20/h6-8,11-12H,9-10H2,1-5H3,(H,21,23)
InChIKeyLMUDWFOANBFQMX-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
N-[2-(N-methylanilino)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132672841
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165316
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285821
N-(2-methylsulfanylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132669487
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132673464
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 132668310
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
N-(2,4-difluorophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132666776

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (CID 132667893) is N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is CC(C(=O)NCCSC(C)(C)C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is LMUDWFOANBFQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3S2/c1-12(15(23)21-9-10-26-16(2,3)4)22(27(5,24)25)14-8-6-7-13(11-14)17(18,19)20/h6-8,11-12H,9-10H2,1-5H3,(H,21,23).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 426.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 132667893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).